data_H37 # _chem_comp.id H37 _chem_comp.name "D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FFRCK _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 501.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H37 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CVR _chem_comp.pdbx_subcomponent_list "DPN PHE ARG 0QE" _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal H37 N N N 0 1 N N N 63.578 14.650 51.411 4.343 1.970 1.559 N DPN 1 H37 CA CA C 0 1 N N R 63.247 15.375 50.179 3.704 0.707 1.163 CA DPN 2 H37 C C C 0 1 N N N 63.366 16.874 50.448 2.397 0.999 0.472 C DPN 3 H37 O O O 0 1 N N N 63.715 17.218 51.570 2.193 2.098 0.000 O DPN 4 H37 CB CB C 0 1 N N N 64.201 14.870 49.031 4.627 -0.053 0.208 CB DPN 5 H37 CG CG C 0 1 Y N N 65.682 15.099 49.415 5.885 -0.453 0.936 CG DPN 6 H37 CD1 CD1 C 0 1 Y N N 66.353 14.178 50.279 5.946 -1.668 1.593 CD1 DPN 7 H37 CD2 CD2 C 0 1 Y N N 66.392 16.234 48.925 6.978 0.393 0.942 CD2 DPN 8 H37 CE1 CE1 C 0 1 Y N N 67.707 14.391 50.646 7.100 -2.034 2.261 CE1 DPN 9 H37 CE2 CE2 C 0 1 Y N N 67.750 16.447 49.295 8.132 0.026 1.610 CE2 DPN 10 H37 CZ CZ C 0 1 Y N N 68.407 15.526 50.159 8.191 -1.186 2.272 CZ DPN 11 H37 N1 N1 N 0 1 N N N 63.086 17.768 49.453 1.455 0.040 0.379 N PHE 12 H37 CA1 CA1 C 0 1 N N S 63.177 19.227 49.699 0.184 0.325 -0.292 CA PHE 13 H37 C1 C1 C 0 1 N N N 61.828 19.689 50.224 -0.882 -0.600 0.237 C PHE 14 H37 O1 O1 O 0 1 N N N 60.899 18.902 50.229 -0.607 -1.416 1.092 O PHE 15 H37 CB1 CB1 C 0 1 N N N 63.420 20.016 48.378 0.344 0.109 -1.799 CB PHE 16 H37 CG1 CG1 C 0 1 Y N N 64.770 19.692 47.734 1.320 1.116 -2.350 CG PHE 17 H37 CD11 CD11 C 0 0 Y N N 64.830 18.950 46.509 0.868 2.342 -2.802 CD1 PHE 18 H37 CD21 CD21 C 0 0 Y N N 65.981 20.140 48.348 2.669 0.817 -2.398 CD2 PHE 19 H37 CE11 CE11 C 0 0 Y N N 66.090 18.660 45.911 1.764 3.267 -3.303 CE1 PHE 20 H37 CE21 CE21 C 0 0 Y N N 67.240 19.848 47.748 3.564 1.741 -2.903 CE2 PHE 21 H37 CZ1 CZ1 C 0 1 Y N N 67.295 19.108 46.530 3.112 2.968 -3.351 CZ PHE 22 H37 N2 N2 N 0 1 N N N 61.699 20.989 50.643 -2.140 -0.520 -0.238 N ARG 23 H37 CA2 CA2 C 0 1 N N S 60.424 21.526 51.123 -3.176 -1.418 0.277 CA ARG 24 H37 C2 C2 C 0 1 N N N 59.752 22.319 49.981 -3.129 -2.723 -0.476 C ARG 25 H37 O2 O2 O 0 1 N N N 58.871 23.113 50.240 -2.516 -2.799 -1.514 O ARG 26 H37 CB2 CB2 C 0 1 N N N 60.666 22.488 52.322 -4.550 -0.771 0.091 CB ARG 27 H37 CG2 CG2 C 0 1 N N N 61.233 21.752 53.553 -4.642 0.489 0.954 CG ARG 28 H37 CD CD C 0 1 N N N 61.403 22.760 54.719 -6.016 1.135 0.768 CD ARG 29 H37 NE NE N 0 1 N N N 61.842 22.107 55.972 -6.104 2.342 1.594 NE ARG 30 H37 CZ2 CZ2 C 0 1 N N N 60.825 21.620 56.755 -7.254 3.095 1.591 CZ ARG 31 H37 NH2 NH2 N 0 1 N N N 61.116 20.995 57.834 -8.322 2.716 0.812 NH1 ARG 32 H37 NH1 NH1 N 0 1 N N N 59.572 21.786 56.402 -7.332 4.168 2.326 NH2 ARG 33 H37 C3 C3 C 0 1 N N N 60.133 22.098 48.527 -3.846 -3.932 0.067 C1 0QE 34 H37 CL1 CL1 CL 0 0 N Y N 61.710 22.837 48.212 -3.604 -5.326 -1.051 CL1 0QE 35 H37 HN HN H 0 1 N N N 63.504 13.666 51.249 4.525 2.550 0.754 H DPN 36 H37 HNA HNA H 0 1 N N N 64.513 14.873 51.688 3.782 2.460 2.239 H2 DPN 37 H37 HA HA H 0 1 N N N 62.214 15.185 49.853 3.519 0.100 2.049 HA DPN 38 H37 HB HB H 0 1 N N N 64.033 13.795 48.870 4.118 -0.946 -0.155 HB2 DPN 39 H37 HBA HBA H 0 1 N N N 63.978 15.425 48.108 4.884 0.587 -0.636 HB3 DPN 40 H37 HD1 HD1 H 0 1 N N N 65.825 13.314 50.655 5.093 -2.330 1.585 HD1 DPN 41 H37 HD2 HD2 H 0 1 N N N 65.897 16.936 48.270 6.932 1.339 0.424 HD2 DPN 42 H37 HE1 HE1 H 0 1 N N N 68.206 13.688 51.297 7.148 -2.983 2.775 HE1 DPN 43 H37 HE2 HE2 H 0 1 N N N 68.282 17.308 48.920 8.986 0.686 1.614 HE2 DPN 44 H37 HZ HZ H 0 1 N N N 69.436 15.690 50.443 9.092 -1.473 2.793 HZ DPN 45 H37 HN1 HN1 H 0 1 N N N 62.817 17.434 48.549 1.618 -0.838 0.756 H PHE 46 H37 HA1 HA1 H 0 1 N N N 64.007 19.409 50.398 -0.104 1.359 -0.102 HA PHE 47 H37 HB1 HB1 H 0 1 N N N 62.624 19.753 47.666 0.718 -0.898 -1.984 HB2 PHE 48 H37 HB1A HB1A H 0 0 N N N 63.394 21.092 48.607 -0.622 0.234 -2.288 HB3 PHE 49 H37 HD11 HD11 H 0 0 N N N 63.919 18.610 46.039 -0.186 2.576 -2.764 HD1 PHE 50 H37 HD21 HD21 H 0 0 N N N 65.941 20.702 49.270 3.023 -0.139 -2.041 HD2 PHE 51 H37 HE11 HE11 H 0 0 N N N 66.133 18.101 44.988 1.410 4.225 -3.656 HE1 PHE 52 H37 HE21 HE21 H 0 0 N N N 68.153 20.187 48.216 4.618 1.507 -2.940 HE2 PHE 53 H37 HZ1 HZ1 H 0 1 N N N 68.250 18.887 46.076 3.812 3.691 -3.742 HZ PHE 54 H37 HN2 HN2 H 0 1 N N N 62.500 21.588 50.620 -2.360 0.133 -0.922 H ARG 55 H37 HA2 HA2 H 0 1 N N N 59.781 20.694 51.446 -3.002 -1.604 1.337 HA ARG 56 H37 HB2 HB2 H 0 1 N N N 61.386 23.260 52.012 -4.688 -0.505 -0.957 HB2 ARG 57 H37 HB2A HB2A H 0 0 N N N 59.707 22.949 52.600 -5.327 -1.475 0.391 HB3 ARG 58 H37 HG2 HG2 H 0 1 N N N 60.540 20.953 53.855 -4.505 0.222 2.001 HG2 ARG 59 H37 HG2A HG2A H 0 0 N N N 62.210 21.313 53.301 -3.866 1.192 0.653 HG3 ARG 60 H37 HD HD H 0 1 N N N 60.435 23.249 54.901 -6.154 1.402 -0.280 HD2 ARG 61 H37 HDA HDA H 0 1 N N N 62.160 23.504 54.430 -6.793 0.432 1.068 HD3 ARG 62 H37 HNE HNE H 0 1 N N N 62.805 22.027 56.229 -5.351 2.609 2.143 HE ARG 63 H37 HNH2 HNH2 H 0 0 N N N 60.387 20.630 58.413 -8.264 1.917 0.265 HH11 ARG 64 H37 HNHA HNHA H 0 0 N N N 62.073 20.872 58.098 -9.134 3.247 0.810 HH12 ARG 65 H37 HNH1 HNH1 H 0 0 N N N 58.940 21.378 57.061 -8.144 4.700 2.323 HH21 ARG 66 H37 H3 H3 H 0 1 N N N 60.186 21.019 48.322 -3.447 -4.181 1.050 H 0QE 67 H37 H3A H3A H 0 1 N N N 59.376 22.558 47.875 -4.911 -3.715 0.151 HA 0QE 68 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal H37 C O DOUB N N 1 H37 N HN SING N N 2 H37 N HNA SING N N 3 H37 C1 O1 DOUB N N 4 H37 C1 N2 SING N N 5 H37 N1 C SING N N 6 H37 N1 CA1 SING N N 7 H37 N1 HN1 SING N N 8 H37 C2 O2 DOUB N N 9 H37 C2 CA2 SING N N 10 H37 N2 CA2 SING N N 11 H37 N2 HN2 SING N N 12 H37 C3 C2 SING N N 13 H37 C3 H3 SING N N 14 H37 C3 H3A SING N N 15 H37 C3 CL1 SING N N 16 H37 CA C SING N N 17 H37 CA N SING N N 18 H37 CA HA SING N N 19 H37 CB CA SING N N 20 H37 CB CG SING N N 21 H37 CB HB SING N N 22 H37 CB HBA SING N N 23 H37 CD NE SING N N 24 H37 CD HD SING N N 25 H37 CD HDA SING N N 26 H37 NE CZ2 SING N N 27 H37 NE HNE SING N N 28 H37 CG CD1 SING Y N 29 H37 CZ CE1 SING Y N 30 H37 CZ HZ SING N N 31 H37 CD11 CG1 SING Y N 32 H37 CD11 HD11 SING N N 33 H37 CE11 CD11 DOUB Y N 34 H37 CE11 CZ1 SING Y N 35 H37 CE11 HE11 SING N N 36 H37 CD21 HD21 SING N N 37 H37 CE21 CD21 SING Y N 38 H37 CE21 HE21 SING N N 39 H37 CA1 C1 SING N N 40 H37 CA1 HA1 SING N N 41 H37 CA2 CB2 SING N N 42 H37 CA2 HA2 SING N N 43 H37 CB1 CA1 SING N N 44 H37 CB1 HB1 SING N N 45 H37 CB1 HB1A SING N N 46 H37 CB2 CG2 SING N N 47 H37 CB2 HB2 SING N N 48 H37 CB2 HB2A SING N N 49 H37 CD1 CE1 DOUB Y N 50 H37 CD1 HD1 SING N N 51 H37 CD2 CG DOUB Y N 52 H37 CD2 CE2 SING Y N 53 H37 CD2 HD2 SING N N 54 H37 CE1 HE1 SING N N 55 H37 CE2 CZ DOUB Y N 56 H37 CE2 HE2 SING N N 57 H37 CG1 CD21 DOUB Y N 58 H37 CG1 CB1 SING N N 59 H37 CG2 CD SING N N 60 H37 CG2 HG2 SING N N 61 H37 CG2 HG2A SING N N 62 H37 NH1 CZ2 DOUB N N 63 H37 NH1 HNH1 SING N N 64 H37 NH2 HNH2 SING N N 65 H37 NH2 HNHA SING N N 66 H37 CZ1 CE21 DOUB Y N 67 H37 CZ1 HZ1 SING N N 68 H37 CZ2 NH2 SING N N 69 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor H37 SMILES ACDLabs 12.01 "ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N" H37 SMILES_CANONICAL CACTVS 3.370 "N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl" H37 SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)CCl" H37 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)N" H37 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)CCl)N" H37 InChI InChI 1.03 "InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1" H37 InChIKey InChI 1.03 PJFSUJMJVYGASC-HKBOAZHASA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier H37 "SYSTEMATIC NAME" ACDLabs 12.01 "D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide" H37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-N-[(2S)-1-[[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-3-phenyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H37 "Create component" 2010-11-09 RCSB H37 "Modify synonyms" 2011-02-04 RCSB H37 "Modify aromatic_flag" 2011-06-04 RCSB H37 "Modify descriptor" 2011-06-04 RCSB H37 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H37 _pdbx_chem_comp_synonyms.name FFRCK _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##